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Sm3AsSe3

Alexandria ALEX

Alex-ID: agm003548554 · Space group: R-3 (#148)

Basic Information

Formula
Sm3AsSe3
Alex-ID
agm003548554
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
389.57
ų
Cell a
8.6362
Å
Cell b
8.6362
Å
Cell c
7.8255
Å
α angle
56.51
°
β angle
56.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AsSe3
Sm
6.00 · 42.9%
As
2.00 · 14.3%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-1.6694
eV/atom
Corrected total energy
-81.9550
eV
Raw total energy
-81.9550
eV

Electronic Structure

Indirect band gap
0.7680
eV
Direct band gap
0.7680
eV
DOS at Fermi level
-0.2167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_300_spg148

Decomposition

Sm6As5Se SmAsSe Sm2Se3

Computed at

2022-03-23 08:18:51.250665

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003548554).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003548554
data_agm003548554
_cell_length_a     8.63620
_cell_length_b     8.63620
_cell_length_c     7.82549
_cell_angle_alpha  56.50949
_cell_angle_beta   56.50949
_cell_angle_gamma  60.00000
_cell_volume       389.57337
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.29328 0.53278 0.23834 1.00000
  Sm2 Sm 0.93560 0.29328 0.23834 1.00000
  Sm3 Sm 0.53278 0.93560 0.23834 1.00000
  Sm4 Sm 0.46722 0.06440 0.76166 1.00000
  Sm5 Sm 0.06440 0.70672 0.76166 1.00000
  Sm6 Sm 0.70672 0.46722 0.76166 1.00000
  As1 As 0.33662 0.33662 0.99014 1.00000
  As2 As 0.66338 0.66338 0.00986 1.00000
  Se1 Se 0.35972 0.81610 0.71834 1.00000
  Se2 Se 0.81610 0.10584 0.71834 1.00000
  Se3 Se 0.10584 0.35972 0.71834 1.00000
  Se4 Se 0.89416 0.64028 0.28166 1.00000
  Se5 Se 0.18390 0.89416 0.28166 1.00000
  Se6 Se 0.64028 0.18390 0.28166 1.00000
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